Geometry & MOs

Info

ID:

434121

PubChem CID:

135174279

Reduced:

F2P2S3O8N10C20H24 (1)

Stoich.:

A2B2C3D8E10F20G24 (1)

Weight, g/mol:

727.018001

ΔHf, kcal/mol:

-416.22

Dipole, Da:

7.41

IP(EA), eV:

 -8.75(-1.77)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-amino-9-[(1R,6R,8R,9S,10R,15R,18R)-8-(7-aminotriazolo[4,5-d]pyrimidin-3-yl)-9,18-difluoro-12-hydroxy-3-oxo-3-sulfanyl-12-sulfanylidene-2,4,7,11,13-pentaoxa-16-thia-3lambda5,12lambda5-diphosphatricyclo[13.2.1.06,10]octadecan-1-yl]-3H-purin-6-one

Drug info:

PubChemData

Smile

C1[C@@H](C(SC1N2C3=NC(=NC(=O)C3=NN2)N)COP(=S)(O)OC4C(OC(C4F)N5C=CC6=C(N=CN=C65)N)COP(=O)(O)S)F

DOS

IR

Vibrations